2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

C28H28Cl2N2O — CID 46878994

IUPAC2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCN1C(c2ccc(Cl)cc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2N2O/c1-32-27(20-10-14-22(29)15-11-20)24-8-5-9-25(28(32)21-12-16-23(30)17-13-21)26(24)31-33-18-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,27-28H,5,8-9,18H2,1H3
InChIKeyFKMOMUHLFWKKHI-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.71
Rot. Bonds5

About 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 46878994) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID46878994
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC Name2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCN1C(c2ccc(Cl)cc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2N2O/c1-32-27(20-10-14-22(29)15-11-20)24-8-5-9-25(28(32)21-12-16-23(30)17-13-21)26(24)31-33-18-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,27-28H,5,8-9,18H2,1H3
InChIKeyFKMOMUHLFWKKHI-UHFFFAOYSA-N
XLogP7.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (CID 46878994) is 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is CN1C(c2ccc(Cl)cc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is FKMOMUHLFWKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c1-32-27(20-10-14-22(29)15-11-20)24-8-5-9-25(28(32)21-12-16-23(30)17-13-21)26(24)31-33-18-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,27-28H,5,8-9,18H2,1H3.
What are the key properties of 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 479.45 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 46878994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).